CID 3007930

Schembl14089882

Structural Information

Molecular Formula
C20H15N5O3
SMILES
C1CN=C(N1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(O4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C20H15N5O3/c26-25(27)14-4-1-12(2-5-14)17-7-8-18(28-17)20-23-15-6-3-13(11-16(15)24-20)19-21-9-10-22-19/h1-8,11H,9-10H2,(H,21,22)(H,23,24)
InChIKey
RLMNYIZUGWGTHV-UHFFFAOYSA-N
Compound name
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-(4-nitrophenyl)furan-2-yl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

373.1175 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12478 180.0
[M+Na]+ 396.10672 186.8
[M-H]- 372.11022 189.2
[M+NH4]+ 391.15132 188.6
[M+K]+ 412.08066 177.3
[M+H-H2O]+ 356.11476 174.7
[M+HCOO]- 418.11570 198.7
[M+CH3COO]- 432.13135 204.9
[M+Na-2H]- 394.09217 182.9
[M]+ 373.11695 177.8
[M]- 373.11805 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe